ISDA: 9NZE

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1B7L

IUPAC Name: exatecan

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1Cc2cc3n(c(=O)c2CO1)Cc1c-3nc2cccc3c2c1CCC3

InChI: InChI=1S/C21H16N2O3/c24-18-8-12-7-17-20-14(9-23(17)21(25)15(12)10-26-18)13-5-1-3-11-4-2-6-16(22-20)19(11)13/h2,4,6-7H,1,3,5,8-10H2

InChI Key: ONNPMCKFDKINOU-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C24 H22 F N3 O4

Molecular weight: 435.448

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 32

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(1S,9S,14S)-1-amino-9-ethyl-5-fluoro-9-hydroxy-4-methyl-1,2,3,9,12,15-hexahydro-10H,13H-benzo[de]pyrano[3',4':6,7]indolizino[1,2-b]quinoline-10,13-dione
OpenEye OEToolkits	3.1.0.0	(10~{S},23~{S})-23-azanyl-10-ethyl-18-fluoranyl-19-methyl-10-oxidanyl-8-oxa-4,15-diazahexacyclo[14.7.1.0^{2,14}.0^{4,13}.0^{6,11}.0^{20,24}]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CCC1(O)C=2C=C3c4nc5cc(F)c(C)c6CCC(N)c(c4CN3C(=O)C=2COC1=O)c65
InChI	InChI	1.06	InChI=1S/C24H22FN3O4/c1-3-24(31)14-6-18-21-12(8-28(18)22(29)13(14)9-32-23(24)30)19-16(26)5-4-11-10(2)15(25)7-17(27-21)20(11)19/h6-7,16,31H,3-5,8-9,26H2,1-2H3/t16-,24-/m0/s1
InChIKey	InChI	1.06	ZVYVPGLRVWUPMP-FYSMJZIKSA-N
SMILES_CANONICAL	CACTVS	3.385	CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c3nc5cc(F)c(C)c6CC[C@H](N)c4c56)C2=O
SMILES	CACTVS	3.385	CC[C]1(O)C(=O)OCC2=C1C=C3N(Cc4c3nc5cc(F)c(C)c6CC[CH](N)c4c56)C2=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC[C@@]1(C2=C(COC1=O)C(=O)N3Cc4c5c6c(cc(c(c6CC[C@@H]5N)C)F)nc4C3=C2)O
SMILES	OpenEye OEToolkits	3.1.0.0	CCC1(C2=C(COC1=O)C(=O)N3Cc4c5c6c(cc(c(c6CCC5N)C)F)nc4C3=C2)O

Chemical Database Mapping